ID: ALA5274195

Max Phase: Preclinical

Molecular Formula: C33H37N5O7

Molecular Weight: 615.69

Representations

Canonical SMILES:  O=C(CCCCCCC(=O)N/N=C/c1ccc(OCCCC#Cc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cc1)NO

Standard InChI:  InChI=1S/C33H37N5O7/c39-29-19-18-28(32(42)35-29)38-22-27-24(10-8-11-26(27)33(38)43)9-4-3-7-20-45-25-16-14-23(15-17-25)21-34-36-30(40)12-5-1-2-6-13-31(41)37-44/h8,10-11,14-17,21,28,44H,1-3,5-7,12-13,18-20,22H2,(H,36,40)(H,37,41)(H,35,39,42)/b34-21+

Standard InChI Key:  BNOFYYKLSQEOFU-KEIPNQJHSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 615.69

Molecular Weight (Monoisotopic): 615.2693

AlogP: 2.95

#Rotatable Bonds: 14

Polar Surface Area: 166.50

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.91

CX Basic pKa: 2.08

CX LogP: 2.82

CX LogD: 2.81

Aromatic Rings: 2

Heavy Atoms: 45

QED Weighted: 0.06

Np Likeness Score: -0.42

References

1. Wang C, Zhang Y, Wu Y, Xing D..  (2021)  Developments of CRBN-based PROTACs as potential therapeutic agents.,  225  [PMID:34411892] [10.1016/j.ejmech.2021.113749]

2. Li D, Yu D, Li Y, Yang R..  (2022)  A bibliometric analysis of PROTAC from 2001 to 2021.,  244  [PMID:36274273] [10.1016/j.ejmech.2022.114838]

Source

Source(1):

• Scientific Literature